Azadirachtin-A a bioactive compound from Azadiracta indica is a potential inhibitor of SARS-CoV-2 main protease
AROC in Pharmaceutical and Biotechnology, 2021,1(1);01-08
- Author(s): Dauda Muhammed, Bernard O. Odey, Blessing U. Alozieuwa, Rahmatallah A. Alawode, Banke M. Okunlola, Jonathan Ibrahim, Abdullateef Lawal, and Eustace B. Berinyuy
- May 24, 2021
- Keywords - Azadirachtin-A; Azadiracta indica; SARS-CoV-2 main protease; molecular docking
Abstract
Despite the growing scientific interest in finding effective treatment, SARS-CoV-2 virus remains a global major health burden and public health emergency. SARS-CoV main protease (Mpro) also known as chymotrypsin-like protease (3CLpro) is an important protein identified to be vital for SARS-CoV-2 survival. However, to date, there are no clinically approved drugs or antibodies specific for SARS-CoV-2. In the present study, we evaluated the interaction of 3CLpro with azadirachtin-A a bioactive compound from Azadiracta indica using in silico molecular docking study. Our results revealed that Azadiractin A docked well into the binding cavity of 3CLpro-SARS-CoV-2 with binding affinities ranges between -6.3 and -5.20 kcal/mol, and Pkd of 5.82~6.10 for the ten best binding modes. Azadiractin interacted with the active site of 3CLpro-SARS-CoV-2 by 2 conventional hydrogen bonding to HIS163 and GLU166, C-H interactions with HIS127, and alkyl interaction with PRO168 of the 3CLpro-SARS-CoV-2. We also found that the Azadiractin-A_3CLpro-SARS-CoV-2 complex is stabilized by various Vander wall forces with ASN142, LEU141, PHE140, MET165, GLN189, LEU167, THR190, and ALA191. In conclusion, our results suggested that Azadirachtin-A could be a potential inhibitor of SARS-CoV-2 main protease, thus worthy of further preclinical study.
Corresponding Author(s)
Eustace B. Berinyuy
Faculty of Medicine and Biomedical Science, University of Yaoundé I, Yaounde,
Citations
Muhammed, D., Odey, B.O., Alozieuwa, B.U., Alawode, R.A., Okunlola, B.M., Ibrahim, J., Lawal, A., Berinyuy E.B. (2021). Azadirachtin-A a bioactive compound from Azadiracta indica is a potential inhibitor of SARS-CoV-2 main protease. AROC in Pharmaceutical and Biotechnology, 1(1):01- 08